U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaSi(HO2)2 by Materials Project
Abstract
CaH2SiO4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.85 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ca2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, one Si4+, and one H1+ atom to form distorted corner-sharing OCa2SiH tetrahedra. In the fourth O2- site, O2- is bonded in amore »
- Publication Date:
- Other Number(s):
- mp-1199682
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ca-H-O-Si; CaSi(HO2)2; crystal structure
- OSTI Identifier:
- 1718894
- DOI:
- https://doi.org/10.17188/1718894
Citation Formats
Materials Data on CaSi(HO2)2 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1718894.
Materials Data on CaSi(HO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1718894
2019.
"Materials Data on CaSi(HO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1718894. https://www.osti.gov/servlets/purl/1718894. Pub date:Sat Jan 12 04:00:00 UTC 2019
@article{osti_1718894,
title = {Materials Data on CaSi(HO2)2 by Materials Project},
abstractNote = {CaH2SiO4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.85 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ca2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, one Si4+, and one H1+ atom to form distorted corner-sharing OCa2SiH tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one Si4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to two equivalent Ca2+ and two equivalent H1+ atoms.},
doi = {10.17188/1718894},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}